(1858 - 1950)
Malacólogo y zoólogo. Eminente investigador y profesor universitario, discípulo de Felipe Poey. Su extensa obra comprende trabajos de Geología, Paleontología, Zoología, Arqueología e Historia. Su mayor aporte lo realizó en el conocimiento de la fauna fósil cubana.
Natural and Exact Sciences
2005 | "From molecular structure to biological activity: Applications and potentialities of new methods of computational design in QSAR, QSPR, QSPkR, QSTR studies, Proteomics and Bioinformatics "
Main executives entity:
Other entities:  Galicia,  Santiago de Compostela University
Main author: Miguel Angel Cabrera Pérez (CBQ)
Coauthors: From (CBQ): Humberto González Díaz, Yovani Marfrero Ponce, Yovani Marrero Ponce, Reinaldo Molina Ruiz and Maykel Pérez González (2) and Eugenio Uriarte Villares (3).
Summary:

This work is part of the current tendency known as rational design of pharmacos that uses computational methods to help in the selection of compounds with possibilities of becoming a specific medication.

In this work, there are identified molecular describers with new contents of information that allow estimating an activity or a (pharmacological, toxicological, etc.) property desired through relatively simple mathematical relations, and with a predictive capacity that makes possible recommending the selective synthesis and experimental trial of the most promising compounds.

There are defined, computationally implemented and applied new families of bi-dimensional and tri-dimensional describers based on Markov Chains and on the application of discreet mathematical concepts, particularly Lattice Theory and Lineal Algebra.

New software products are developed (MARCH-INSIDE, acronym of Mar kov Ch ain In Si lico De sign that is registered; TOMOCOMD version 2.0, acronym of TO pological MO lecular COM puter D esign) and BIOMARKS version 1, acronym of Bio chem-informatics Mark ovian S tudies) and it is demonstrated their application to QSAR type studies (Quantitative-Structure-Activity-Relationships), QSPR (Quantitative-Structure-Property-Relationships), QSPkR (Quantitative-Structure-Pharmacokinetic-Relationships) and QSTR (Quantitative-Structure-Toxicology-Relationships).

Many of the theoretical results are computationally validated through data of known compounds (using statistical techniques of crossed validation) and some are also experimentally corroborated, which confirms the originality, novelty and quality of the new proposed molecular indexes, as well as of the methodology used, which ultimately lead to more simple, interpretable and robust mathematical models than those described in literature.

The results have appeared on 3 doctoral theses and many international publications (with impact indexes between 1 and 5.7) and have been presented in more than a dozen of international events.